5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

C14H12BrN4O3+ — CID 74925732

IUPAC5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccccc3Br)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C14H11BrN4O3/c1-18-11-9(12(20)19(2)14(18)22)10(16-13(21)17-11)7-5-3-4-6-8(7)15/h3-6H,1-2H3,(H,16,17,21)/p+1
InChIKeyZVQAYHNQPXUQBR-UHFFFAOYSA-O
MW364.18 g/mol
LogP0.17
Rot. Bonds1

About 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (PubChem CID 74925732) has the molecular formula C14H12BrN4O3+ and a molecular weight of 364.18 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.

Molecular Properties

Compound Name5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
PubChem CID74925732
Molecular FormulaC14H12BrN4O3+
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccccc3Br)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C14H11BrN4O3/c1-18-11-9(12(20)19(2)14(18)22)10(16-13(21)17-11)7-5-3-4-6-8(7)15/h3-6H,1-2H3,(H,16,17,21)/p+1
InChIKeyZVQAYHNQPXUQBR-UHFFFAOYSA-O
XLogP0.17
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925763
5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925743
1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925727
5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925758
5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925739
2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
CID 4860584
5-(2-bromophenyl)-6-(4-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 23608802
3-(2-bromophenyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 163257068
6-(8-aminonaphthalen-1-yl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 4896706
1,3-dimethyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2826307
(13S)-8-(2-bromophenyl)-3,5,10,10-tetramethyl-13-(5-methylfuran-2-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95060005
6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 46262837

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The IUPAC name of 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (CID 74925732) is 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.
What is the SMILES notation for 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The canonical SMILES for 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is Cn1c(=O)c2c(-c3ccccc3Br)[nH]c(=O)[nH+]c2n(C)c1=O.
What is the InChIKey of 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The InChIKey is ZVQAYHNQPXUQBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11BrN4O3/c1-18-11-9(12(20)19(2)14(18)22)10(16-13(21)17-11)7-5-3-4-6-8(7)15/h3-6H,1-2H3,(H,16,17,21)/p+1.
What are the key properties of 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione has a molecular weight of 364.18 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is sourced from PubChem (CID 74925732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).